(3S,4R)-1-(cyclopropylcarbamothioyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

C23H28N4O3S — CID 93154539

IUPAC(3S,4R)-1-(cyclopropylcarbamothioyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(OC)c([C@@H]2CN(C(=S)NC3CC3)C[C@H]2C(=O)NCc2ccccn2)c1
InChIInChI=1S/C23H28N4O3S/c1-29-17-8-9-21(30-2)18(11-17)19-13-27(23(31)26-15-6-7-15)14-20(19)22(28)25-12-16-5-3-4-10-24-16/h3-5,8-11,15,19-20H,6-7,12-14H2,1-2H3,(H,25,28)(H,26,31)/t19-,20+/m0/s1
InChIKeyFVEKUKMXQMAPNO-VQTJNVASSA-N
MW440.57 g/mol
LogP2.47
Rot. Bonds7

About (3S,4R)-1-(cyclopropylcarbamothioyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

(3S,4R)-1-(cyclopropylcarbamothioyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 93154539) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is (3S,4R)-1-(cyclopropylcarbamothioyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-1-(cyclopropylcarbamothioyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID93154539
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name(3S,4R)-1-(cyclopropylcarbamothioyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(OC)c([C@@H]2CN(C(=S)NC3CC3)C[C@H]2C(=O)NCc2ccccn2)c1
InChIInChI=1S/C23H28N4O3S/c1-29-17-8-9-21(30-2)18(11-17)19-13-27(23(31)26-15-6-7-15)14-20(19)22(28)25-12-16-5-3-4-10-24-16/h3-5,8-11,15,19-20H,6-7,12-14H2,1-2H3,(H,25,28)(H,26,31)/t19-,20+/m0/s1
InChIKeyFVEKUKMXQMAPNO-VQTJNVASSA-N
XLogP2.47
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 93153785
(3R,4S)-1-(4-chlorobenzoyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 93153783
(3S,4S)-N-cyclopropyl-3-(2,5-dimethoxyphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbothioamide
CID 93154544
1-N-(2,5-dimethoxyphenyl)-2-N-(pyridin-2-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109136957
(3R,4R)-N-benzyl-4-(2,5-dimethoxyphenyl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide
CID 97479093
(3S,4S)-3-N-benzyl-4-(2,5-dimethoxyphenyl)-1-N-ethylpyrrolidine-1,3-dicarboxamide
CID 93150987
(3R,4S)-3-N-benzyl-4-(2,5-dimethoxyphenyl)-1-N-ethylpyrrolidine-1,3-dicarboxamide
CID 93150989
N-cyclopropyl-4-(2,5-dimethoxyphenyl)-1-(3-methoxybenzoyl)pyrrolidine-3-carboxamide
CID 42680772
N-benzyl-4-(2,5-dimethoxyphenyl)-1-(3-methoxybenzoyl)pyrrolidine-3-carboxamide
CID 42680755
(3S,4S)-1-(2-methylpropanoyl)-N-(pyridin-2-ylmethyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 97479057
1-(4-fluorobenzoyl)-4-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 42680250
(3S,4R)-4-(2,3-dimethoxyphenyl)-1-N-propan-2-yl-3-N-(pyridin-2-ylmethyl)pyrrolidine-1,3-dicarboxamide
CID 93152858

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(cyclopropylcarbamothioyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-1-(cyclopropylcarbamothioyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide (CID 93154539) is (3S,4R)-1-(cyclopropylcarbamothioyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-1-(cyclopropylcarbamothioyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-1-(cyclopropylcarbamothioyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide is COc1ccc(OC)c([C@@H]2CN(C(=S)NC3CC3)C[C@H]2C(=O)NCc2ccccn2)c1.
What is the InChIKey of (3S,4R)-1-(cyclopropylcarbamothioyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is FVEKUKMXQMAPNO-VQTJNVASSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-29-17-8-9-21(30-2)18(11-17)19-13-27(23(31)26-15-6-7-15)14-20(19)22(28)25-12-16-5-3-4-10-24-16/h3-5,8-11,15,19-20H,6-7,12-14H2,1-2H3,(H,25,28)(H,26,31)/t19-,20+/m0/s1.
What are the key properties of (3S,4R)-1-(cyclopropylcarbamothioyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?
(3S,4R)-1-(cyclopropylcarbamothioyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 440.57 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(cyclopropylcarbamothioyl)-4-(2,5-dimethoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93154539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).